6434253
  -OEChem-04192413462D

 74 76  0     1  0  0  0  0  0999 V2000
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    2.0000   -5.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4103    1.2912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9939    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    3.6047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7320   -5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215    0.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9896    4.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    3.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554   -3.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0  0  0  0
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 27  3  1  6  0  0  0
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 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
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 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6434253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgJEAIAAQAAQAAEwAAJgAOAwPAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-[(1<I>R</I>,3<I>a</I><I>S</I>,4<I>E</I>,7<I>a</I><I>R</I>)-4-[(2<I>Z</I>)-2-[(5<I>S</I>)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7<I>a</I>-methyl-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-1-yl]-2-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FCKJYANJHNLEEP-SRLFHJKTSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
416.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
10  16  6
27  3  6
4  12  5
5  31  6
6  32  6

$$$$